Home Research COVID-19 Services Publications People Teaching Job Opening News Forum -->
Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●StarFunc ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●DMFold ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

You can:

Ligand

NameCHEMBL321228
Molecular formulaC46H69N11O8S
IUPAC name(2S)-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-2-[[2-[(2S,5R,8S)-5,8-dibenzyl-2-[3-(diaminomethylideneamino)propyl]-3,6,9,15,20-pentaoxo-1,4,7,10,14-pentazacycloicos-10-yl]acetyl]amino]-4-methylpentanamide
Molecular weight936.187
Hydrogen bond acceptor10
Hydrogen bond donor9
XlogP1.4
SynonymsBDBM50052525
(S)-2-{2-[(2S,5R,8S)-5,8-Dibenzyl-2-(3-guanidino-propyl)-3,6,9,15,20-pentaoxo-1,4,7,10,14pentaaza-cycloicos-10-yl]-acetylamino}-4-methyl-pentanoic acid ((S)-1-carbamoyl-3-methylsulfanyl-propyl)-amide
Inchi KeyMHGTZHZAQAFNNE-RLMIVUACSA-N
Inchi IDInChI=1S/C46H69N11O8S/c1-30(2)26-35(43(63)54-33(41(47)61)21-25-66-3)53-40(60)29-57-24-13-23-50-38(58)19-10-11-20-39(59)52-34(18-12-22-51-46(48)49)42(62)55-36(27-31-14-6-4-7-15-31)44(64)56-37(45(57)65)28-32-16-8-5-9-17-32/h4-9,14-17,30,33-37H,10-13,18-29H2,1-3H3,(H2,47,61)(H,50,58)(H,52,59)(H,53,60)(H,54,63)(H,55,62)(H,56,64)(H4,48,49,51)/t33-,34-,35-,36+,37-/m0/s1
PubChem CID44337797
ChEMBLCHEMBL321228
IUPHARN/A
BindingDB50052525
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand is heavier than 500 daltons.

Known GPCRs

You can:

Total entries: 3
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
205421Neuromedin-K receptorP16177Tacr3Rattus norvegicus (Rat)452
205420Substance-K receptorP16610Tacr2Rattus norvegicus (Rat)390
205422Substance-P receptorP30547TACR1Cavia porcellus (Guinea pig)407

zhanglabzhanggroup.org | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218